Compound Detail
CHEMBL239844
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Cc1ccc[n+](CCCC#Cc2cc(C#CCCC[n+]3cccc(C)c3)cc(C#CCCC[n+]3cccc(C)c3)c2)c1.[Br-].[Br-].[Br-]
Basic Information
| ChEMBL ID | CHEMBL239844 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIJSXMGLGLBFIY-UHFFFAOYSA-K |
| Parent Compound | CHEMBL1182470 |
| Active Moiety | CHEMBL1182470 |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
552.8
MW (Da)
5.97
ALogP
0
HBA
0
HBD
11.6
PSA (Ų)
0.14
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-6 CHEMBL4747 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.7 | 9.7 | 0.2 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.2 | nM | 9.7 | Antagonist activity at nAChR in rat striatal slices assessed as inhibition of ni... | 17977723 |
| Unchecked | IC50 | = | 0.2 | nM | 9.7 | Inhibition of nAChR-mediated nicotine-evoked [3H]DA release in superfused rat st... | 18851914 |
| Unchecked | IC50 | = | 0.2 | nM | 9.7 | Antagonist activity at nicotinic acetylcholine receptor in rat striatal slices a... | 20079634 |
| Neuronal acetylcholine receptor subunit alpha-6 | IC50 | = | 0.2 | nM | 9.7 | Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of ni... | 21147530 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17977723 | 10.1016/j.bmcl.2007.10.062 | Unchecked | 3 |
| 20079634 | 10.1016/j.bmcl.2009.12.089 | Unchecked | 3 |
| 21147530 | 10.1016/j.bmcl.2010.11.070 | Neuronal acetylcholine receptor subunit alpha-6 | 3 |
| 18851914 | 10.1016/j.bmcl.2008.09.084 | Unchecked | 2 |
| 17977723 | 10.1016/j.bmcl.2007.10.062 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 17977723 | 10.1016/j.bmcl.2007.10.062 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 18851914 | 10.1016/j.bmcl.2008.09.084 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 18851914 | 10.1016/j.bmcl.2008.09.084 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
Data from ChEMBL 36 via Core Engine